ametoctradin_CONF409_gas

Title:	ametoctradin_CONF409_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423596
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H25N5
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
ametoctradin_CONF409_gas
N	-0.570157	-2.160988	0.591342
N	1.478839	-3.072253	-0.123960
N	-0.962039	0.011025	1.182198
N	-1.833336	-2.545259	0.828377
N	-0.577567	-4.295340	0.136764
C	0.557169	1.924306	-1.270836
C	1.918752	1.440185	-0.781526
C	-0.025575	3.065481	-0.442970
C	1.889545	0.637415	0.526749
C	-1.448543	3.436803	-0.838922
C	1.249448	-0.720643	0.412100
C	-2.006460	4.607389	-0.039759
C	1.984619	-1.865540	-0.002704
C	-3.431111	4.982037	-0.427245
C	-0.086975	-0.903504	0.725730
C	3.455220	-1.730123	-0.309630
C	0.192839	-3.221313	0.170854
C	-3.970697	6.158619	0.373063
C	4.117499	-3.003401	-0.806516
C	-1.765715	-3.830106	0.537321
H	-0.143532	1.084035	-1.311309
H	0.653548	2.266082	-2.304803
H	2.378368	0.825994	-1.559358
H	2.579523	2.302554	-0.648549
H	-0.002862	2.826814	0.628647
H	0.621964	3.942722	-0.541086
H	1.401406	1.221291	1.313253
H	2.914444	0.521061	0.882985
H	-1.475330	3.677406	-1.906716
H	-2.100742	2.564121	-0.717182
H	-1.354812	5.478004	-0.170129
H	-1.972961	4.369065	1.029456
H	-4.084365	4.114770	-0.291410
H	-3.465576	5.218790	-1.494809
H	3.966225	-1.380843	0.594229
H	3.598199	-0.930990	-1.042663
H	-4.990908	6.407878	0.081447
H	-3.978622	5.940937	1.442326
H	-3.359800	7.050739	0.226228
H	5.173799	-2.818244	-1.001842
H	3.658209	-3.359861	-1.726473
H	4.040250	-3.805901	-0.076190
H	-1.925874	-0.265304	1.270037
H	-0.754602	0.989154	1.114092
H	-2.638828	-4.459160	0.623534

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
N1	C15	1.353806
N1	N4	1.341444
N1	C17	1.372320
N2	C13	1.314029
N2	C17	1.327754
N3	C15	1.345535
N3	H44	1.002200
N3	H43	1.006505
N4	C20	1.319135
N5	C20	1.337380
N5	C17	1.322203
C6	C7	1.525682
C6	H22	1.093246
C6	C8	1.525527
C6	H21	1.094840
C7	H24	1.094523
C7	H23	1.092474
C7	C9	1.535212
C8	H26	1.094754
C8	H25	1.098108
C8	C10	1.522989
C9	H28	1.091265
C9	H27	1.094431
C9	C11	1.505719
C10	H29	1.094893
C10	H30	1.096247
C10	C12	1.523222
C11	C15	1.384857
C11	C13	1.422437
C12	C14	1.523200
C12	H31	1.095268
C12	H32	1.095966
C13	C16	1.508379
C14	H34	1.094044
C14	H33	1.094232
C14	C18	1.521838
C16	H36	1.093798
C16	C19	1.518798
C16	H35	1.095483
C18	H37	1.089954
C18	H39	1.091162
C18	H38	1.091225
C19	H41	1.088270
C19	H40	1.090048
C19	H42	1.087819
C20	H45	1.079568

Total SCF energy

	Value	Units
Total Energy	-860.51248948	Eh
Nuclear Repulsion	1568.81896414	Eh
Electronic Energy	-2429.33145362	Eh
One Electron Energy	-4279.06184478	Eh
Two Electron Energy	1849.73039116	Eh
Potential Energy	-1717.10343147	Eh
Kinetic Energy	856.59094200	Eh
Virial Ratio	2.00457809
Dispersion correction	-0.019538743	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.84020	0.88988	0.04969
y	40.40947	-37.89174	2.51772
z	-5.64244	5.77262	0.13018
μ [Debye]			6.40934

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-860.51248948	Eh
Final Single Point Energy	-860.53202822
Nuclear Repulsion	1568.81896414	Eh
Dispersion correction	-0.019538743	Eh

Report data

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